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Table 2 Descriptors selected by the genetic algorithm to differentiate chemicals with acidic and/or basic ionization sites

From: Open-source QSAR models for pKa prediction using multiple machine learning approaches

Name Description
minHBa Minimum e-states for (strong) hydrogen bond acceptors
minsOH Minimum atom-type e-state: –OH
TopoPSA Topological polar surface area (TPSA)
WTPT4 Sum of path lengths starting from oxygens
WTPT5 Sum of path lengths starting from nitrogens
SaaN Sum of atom-type e-state: N
SsOH Sum of atom-type e-state: –OH
minHBint2 Minimum e-state descriptors of strength for potential hydrogen bonds of path length 2
AATS0i Average Broto-Moreau autocorrelation − lag 0/weighted by first ionization potential
ATSC1i Centered Broto-Moreau autocorrelation − lag 1/weighted by first ionization potential
maxHBa Maximum e-states for (strong) hydrogen bond acceptors
nHBAcc Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)
nHBint2 Count of e-state descriptors of strength for potential hydrogen bonds of path length 2
ETA_dBeta A measure of relative unsaturation content
nHBDon_Lipinski Number of hydrogen bond donors (using Lipinski’s definition: any OH or NH, each available hydrogen atom is counted as one hydrogen bond donor)